LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
variable        sname index Li.ang

units           real
newton          on
boundary        p p p
dielectric	1.0

atom_style      electron

read_data       data.${sname}
read_data       data.Li.ang
Reading data file ...
  orthogonal box = (0 0 0) to (22.098442 22.098442 22.098442)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  2000 atoms
  read_data CPU = 0.014 seconds
#read_restart	${sname}.min.restart

pair_style      eff/cut 11.049221 limit/eradius pressure/evirials
pair_coeff      * *

comm_modify	vel yes

neigh_modify	one 2000 page 20000

compute         peratom all stress/atom NULL
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

compute         effTemp all temp/eff
compute         effPress all pressure effTemp

compute         energies all pair eff/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        ecoul equal c_energies[3]
variable        erres equal c_energies[4]

thermo          100
thermo_style    custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp
thermo_modify	temp effTemp press effPress flush yes

#min_style	cg
#minimize	0 1e-6 100 1000
#write_restart	${sname}.min.restart

timestep	0.005

velocity        all create 10.0 4928459 rot yes mom yes dist gaussian
fix 		0 all temp/rescale/eff 1 10.0 3000.0 0.05 1.0
#fix		0 all langevin/eff 3000.0 3000.0 10.0 699483
fix		1 all nve/eff

run		200

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 20000
  master list distance cutoff = 13.049221
  ghost atom cutoff = 13.049221
  binsize = 6.5246105, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eff/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.772 | 6.887 | 7.001 Mbytes
   Step         TotEng         PotEng         KinEng         v_eke         v_epauli       v_ecoul        v_erres         Press         v_press          Temp     
         0  -1934872.7     -1934932.3      59.586393      1973239.1      9338.8528     -3917510.2      0              119790.47      119790.47      40.06012     
       100  -1932300.8     -1934539.4      2238.5734      1864086.1      9857.8379     -3808483.3      0             -100104.15     -105089         1505         
       200  -1929809.8     -1934272.1      4462.2726      1834011.6      10753.334     -3779037        0             -151616.13     -158905.6       3000         
Loop time of 6.61662 on 4 procs for 200 steps with 2000 atoms

Performance: 0.013 ns/day, 1837.949 hours/ns, 30.227 timesteps/s, 60.454 katom-step/s
99.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.572      | 5.9389     | 6.2372     |   9.8 | 89.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37051    | 0.66886    | 1.0359     |  29.2 | 10.11
Output  | 0.00076947 | 0.00078111 | 0.00081552 |   0.0 |  0.01
Modify  | 0.0035517  | 0.0038042  | 0.0040517  |   0.4 |  0.06
Other   |            | 0.004249   |            |       |  0.06

Nlocal:            500 ave         500 max         500 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:          10252 ave       10252 max       10252 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:         424625 ave      448237 max      400021 min
Histogram: 1 0 1 0 0 0 0 1 0 1

Total # of neighbors = 1698500
Ave neighs/atom = 849.25
Neighbor list builds = 0
Dangerous builds = 0
unfix		0
unfix		1

fix		1 all nvt/eff temp 3000.0 3000.0 100.0
compute         1 all property/atom spin eradius ervel
dump            1 all custom 500 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3]
dump            1 all custom 500 Li.ang.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3]

run 		500
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 7.522 | 7.656 | 7.751 Mbytes
   Step         TotEng         PotEng         KinEng         v_eke         v_epauli       v_ecoul        v_erres         Press         v_press          Temp     
       200  -1929809.8     -1934272.1      4462.2726      1834011.6      10753.334     -3779037        0             -151616.13     -158905.6       3000         
       300  -1929902.8     -1934223.4      4320.5724      2031898.3      11427.685     -3977549.4      0              268725.75      262717.84      2904.7345    
       400  -1929360.3     -1935088.8      5728.4403      1850892.1      13473.172     -3799454        0             -105609.57     -118457.31      3851.2485    
       500  -1929066.1     -1935648.1      6581.9291      1901305.5      14887.365     -3851840.9      0              7045.2102     -9644.887       4425.0518    
       600  -1929593.6     -1934406.5      4812.986       2003446.8      16194.971     -3954048.4      0              221662.39      211620.13      3235.7857    
       700  -1930061.3     -1933572.3      3510.9499      1811788.7      18436.004     -3763797        0             -182749.21     -186750.23      2360.4227    
Loop time of 16.6082 on 4 procs for 500 steps with 2000 atoms

Performance: 0.013 ns/day, 1845.351 hours/ns, 30.106 timesteps/s, 60.211 katom-step/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.79      | 14.632     | 16.232     |  32.8 | 88.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35155    | 1.9504     | 3.7924     |  89.8 | 11.74
Output  | 0.0034195  | 0.0035878  | 0.0038027  |   0.3 |  0.02
Modify  | 0.01108    | 0.011237   | 0.0114     |   0.1 |  0.07
Other   |            | 0.01046    |            |       |  0.06

Nlocal:            500 ave         520 max         480 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:          10252 ave       10272 max       10232 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:         426287 ave      457559 max      396571 min
Histogram: 1 0 0 0 1 1 0 0 0 1

Total # of neighbors = 1705148
Ave neighs/atom = 852.574
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:23
